[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

C20H19FN2O4S — CID 4855822

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4S/c1-20(2)19(26)22-15-5-3-4-6-16(15)23(20)17(24)11-27-18(25)12-28-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyJTCYCCXUMJSCEZ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.22
Rot. Bonds5

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 4855822) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID4855822
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4S/c1-20(2)19(26)22-15-5-3-4-6-16(15)23(20)17(24)11-27-18(25)12-28-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyJTCYCCXUMJSCEZ-UHFFFAOYSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 4855822) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CSc1ccc(F)cc1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is JTCYCCXUMJSCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-20(2)19(26)22-15-5-3-4-6-16(15)23(20)17(24)11-27-18(25)12-28-14-9-7-13(21)8-10-14/h3-10H,11-12H2,1-2H3,(H,22,26).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 402.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 4855822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).